methyl (3S)-4-[(2-cyanoacetyl)amino]-4-[4-(4,4,4-trifluorobutoxy)phenyl]oxolane-3-carboxylate

C19H21F3N2O5 — CID 155115681

IUPACmethyl (3S)-4-[(2-cyanoacetyl)amino]-4-[4-(4,4,4-trifluorobutoxy)phenyl]oxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1COCC1(NC(=O)CC#N)c1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C19H21F3N2O5/c1-27-17(26)15-11-28-12-18(15,24-16(25)7-9-23)13-3-5-14(6-4-13)29-10-2-8-19(20,21)22/h3-6,15H,2,7-8,10-12H2,1H3,(H,24,25)/t15-,18?/m0/s1
InChIKeyFAKIFRRJWWREEQ-BUSXIPJBSA-N
MW414.38 g/mol
LogP2.45
Rot. Bonds8

About methyl (3S)-4-[(2-cyanoacetyl)amino]-4-[4-(4,4,4-trifluorobutoxy)phenyl]oxolane-3-carboxylate

methyl (3S)-4-[(2-cyanoacetyl)amino]-4-[4-(4,4,4-trifluorobutoxy)phenyl]oxolane-3-carboxylate (PubChem CID 155115681) has the molecular formula C19H21F3N2O5 and a molecular weight of 414.38 g/mol. Its IUPAC name is methyl (3S)-4-[(2-cyanoacetyl)amino]-4-[4-(4,4,4-trifluorobutoxy)phenyl]oxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4-[(2-cyanoacetyl)amino]-4-[4-(4,4,4-trifluorobutoxy)phenyl]oxolane-3-carboxylate
PubChem CID155115681
Molecular FormulaC19H21F3N2O5
Molecular Weight414.38 g/mol
Exact Mass414.14
IUPAC Namemethyl (3S)-4-[(2-cyanoacetyl)amino]-4-[4-(4,4,4-trifluorobutoxy)phenyl]oxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1COCC1(NC(=O)CC#N)c1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C19H21F3N2O5/c1-27-17(26)15-11-28-12-18(15,24-16(25)7-9-23)13-3-5-14(6-4-13)29-10-2-8-19(20,21)22/h3-6,15H,2,7-8,10-12H2,1H3,(H,24,25)/t15-,18?/m0/s1
InChIKeyFAKIFRRJWWREEQ-BUSXIPJBSA-N
XLogP2.45
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[(2-cyanoacetyl)amino]-4-[4-(4,4,4-trifluorobutoxy)phenyl]oxolane-3-carboxylate?
The IUPAC name of methyl (3S)-4-[(2-cyanoacetyl)amino]-4-[4-(4,4,4-trifluorobutoxy)phenyl]oxolane-3-carboxylate (CID 155115681) is methyl (3S)-4-[(2-cyanoacetyl)amino]-4-[4-(4,4,4-trifluorobutoxy)phenyl]oxolane-3-carboxylate.
What is the SMILES notation for methyl (3S)-4-[(2-cyanoacetyl)amino]-4-[4-(4,4,4-trifluorobutoxy)phenyl]oxolane-3-carboxylate?
The canonical SMILES for methyl (3S)-4-[(2-cyanoacetyl)amino]-4-[4-(4,4,4-trifluorobutoxy)phenyl]oxolane-3-carboxylate is COC(=O)[C@@H]1COCC1(NC(=O)CC#N)c1ccc(OCCCC(F)(F)F)cc1.
What is the InChIKey of methyl (3S)-4-[(2-cyanoacetyl)amino]-4-[4-(4,4,4-trifluorobutoxy)phenyl]oxolane-3-carboxylate?
The InChIKey is FAKIFRRJWWREEQ-BUSXIPJBSA-N. The full InChI is InChI=1S/C19H21F3N2O5/c1-27-17(26)15-11-28-12-18(15,24-16(25)7-9-23)13-3-5-14(6-4-13)29-10-2-8-19(20,21)22/h3-6,15H,2,7-8,10-12H2,1H3,(H,24,25)/t15-,18?/m0/s1.
What are the key properties of methyl (3S)-4-[(2-cyanoacetyl)amino]-4-[4-(4,4,4-trifluorobutoxy)phenyl]oxolane-3-carboxylate?
methyl (3S)-4-[(2-cyanoacetyl)amino]-4-[4-(4,4,4-trifluorobutoxy)phenyl]oxolane-3-carboxylate has a molecular weight of 414.38 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[(2-cyanoacetyl)amino]-4-[4-(4,4,4-trifluorobutoxy)phenyl]oxolane-3-carboxylate is sourced from PubChem (CID 155115681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).